[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone

C28H31F8N3O2 — CID 87825840

IUPAC[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(CCN3CCC(F)(F)CC3)C[C@H]2Cc2ccc(C(F)(F)F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H31F8N3O2/c1-41-24-16-20(15-22(17-24)28(34,35)36)25(40)39-13-12-38(11-10-37-8-6-26(29,30)7-9-37)18-23(39)14-19-2-4-21(5-3-19)27(31,32)33/h2-5,15-17,23H,6-14,18H2,1H3/t23-/m1/s1
InChIKeyLGXAJWFAFRSOQG-HSZRJFAPSA-N
MW593.56 g/mol
LogP5.83
Rot. Bonds7

About [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone

[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (PubChem CID 87825840) has the molecular formula C28H31F8N3O2 and a molecular weight of 593.56 g/mol. Its IUPAC name is [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
PubChem CID87825840
Molecular FormulaC28H31F8N3O2
Molecular Weight593.56 g/mol
Exact Mass593.23
IUPAC Name[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(CCN3CCC(F)(F)CC3)C[C@H]2Cc2ccc(C(F)(F)F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H31F8N3O2/c1-41-24-16-20(15-22(17-24)28(34,35)36)25(40)39-13-12-38(11-10-37-8-6-26(29,30)7-9-37)18-23(39)14-19-2-4-21(5-3-19)27(31,32)33/h2-5,15-17,23H,6-14,18H2,1H3/t23-/m1/s1
InChIKeyLGXAJWFAFRSOQG-HSZRJFAPSA-N
XLogP5.83
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.56
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

Snc 80
CID 123924
N-[1-(3-Methoxy-phenyl)-2-pyrrolidin-1-yl-ethyl]-N-methyl-2-(4-trifluoromethyl-phenyl)-acetamide
CID 10207990
(4-(3-(Dimethylamino)-1-phenoxypropyl)phenyl)(4-isopropylpiperazin-1-yl)methanone
CID 24948319
N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide
CID 53257621
[4-[(3-Methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 58313427
N,N-diethyl-4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide
CID 58313465
(2,6-Dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1-piperidyl]-1-piperidyl]methanone
CID 511305
3-(difluoromethoxy)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzamide
CID 2105607
3-methoxy-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
CID 2462542
3-Methoxy-N-(9-propyl-9-aza-bicyclo[3.3.1]non-3-yl)-benzamide
CID 3217973
Biphenyl-4-yl[4-(3-methoxybenzyl)piperazin-1-yl]methanone
CID 1361220
[4-[(3-Phenoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 1364876

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (CID 87825840) is [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is COc1cc(C(=O)N2CCN(CCN3CCC(F)(F)CC3)C[C@H]2Cc2ccc(C(F)(F)F)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is LGXAJWFAFRSOQG-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H31F8N3O2/c1-41-24-16-20(15-22(17-24)28(34,35)36)25(40)39-13-12-38(11-10-37-8-6-26(29,30)7-9-37)18-23(39)14-19-2-4-21(5-3-19)27(31,32)33/h2-5,15-17,23H,6-14,18H2,1H3/t23-/m1/s1.
What are the key properties of [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 593.56 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 87825840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).